Current Projects

Computational Study of the Serotonin Transporter (SERT) and other Central Nervous System (CNS) Targets

Computational Study of the Serotonin Transporter (SERT) and other Central Nervous System (CNS) Targets

An area of interest in the lab is CNS disorders such as depression. One of the primary targets of treating depression is the serotonin transporter, which is responsible for the reuptake of serotonin into the cell from the synaptic cleft. There are no known crystal structures for this protein at this moment. The lab’s focus […]

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Computational Drug Design

Computational Drug Design

Fragment based drug design has become a cost and time efficient means to screen for lead compounds in drug discovery. By computationally simulating binding, affinities of ligands to the receptor can be calculated and used as a springboard to further develop novel, high affinity compounds. Our group utilizes the published Dopamine D3 receptor crystal structure […]

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Computational Materials Science

Computational Materials Science

One avenue of our research is focused on computational materials science. Here, we use several plane-wave algorithms to elucidate the electronic structure of various extended solids. Ultimately, in studying a materials electronic structure, we can gain valuable insight to optical and thermoelectric properties. Utilizing density functional theory (DFT) and the linearized-augmented plane-wave (LAPW) method in […]

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Investigation of Polyglutamine (PolyQ) Peptides via Molecular Dynamics Simulations

Investigation of Polyglutamine (PolyQ) Peptides via Molecular Dynamics Simulations

We use molecular dynamics simulations to investigate the properties of polyglutamine (polyQ) peptides. PolyQ peptides aggregate in neurons to form fibrils, which are thought to be major contributors towards the symptoms of Huntingtons disease.We seek to understand the underlying causes of polyQ aggregation through identifying their conformational ensemble, which we achieve by exploring the polyQ […]

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Free Energy Calculations of Serotonin Transporters (SERT)

Free Energy Calculations of Serotonin Transporters (SERT)

The serotonin transporter (SERT) exists as the primary target for treating depression. We are conducting free energy calculations to find potential inhibitors of SERT. Absolute binding free energy calculations will accurately calculate the binding energy of protein-ligand complexes. Compounds that result in favorable free energy calculations are synthesized and experimental binding assays are performed to […]

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Molecular Dynamics Simulations of solvated poly(n-isopropylacrylamide) (PNIPAM)

Molecular Dynamics Simulations of solvated poly(n-isopropylacrylamide) (PNIPAM)

We are using molecular dynamics simulations to model the conformational changes of solvated poly(n-isopropylacrylamide) (PNIPAM) at temperatures above the lower critical solution temperature (LCST). We are interested in determining how the side chains interact with the surrounding water. Madeline Galbraith, Undergraduate Student

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Conformational Change and Transport of the Monoamine Transporters

Conformational Change and Transport of the Monoamine Transporters

Depleted neurotransmitter concentration in the synaptic cleft can lead to a variety of psychological diseases, notably depression, anxiety, and addiction. Neurotransmitter sodium symporter proteins are responsible for reuptake of neurotransmitters to the presynaptic neuron. Understanding transport mechanisms and conformations of these proteins can help in the development of drugs to combat these diseases. Our work […]

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